vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 11:48:54 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.214 0.527 0.324- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.266 0.396 0.277- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.136 0.456 0.226- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.652 0.641 0.488- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.558 0.582 0.510- 57 1.09 55 1.10 56 1.11 12 1.86 6 0.597 0.776 0.487- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.268 0.489 0.282- 17 1.65 18 1.66 2 1.86 1 1.88 8 0.168 0.535 0.244- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.539 0.358- 42 1.49 43 1.50 18 1.64 25 1.75 10 0.444 0.472 0.347- 44 1.49 45 1.50 27 1.73 25 1.73 11 0.373 0.421 0.483- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.612 0.577 0.447- 22 1.64 21 1.66 5 1.86 4 1.87 13 0.645 0.727 0.442- 24 1.66 23 1.67 4 1.86 6 1.88 14 0.638 0.422 0.437- 64 1.49 63 1.50 22 1.64 28 1.75 15 0.572 0.322 0.366- 65 1.49 66 1.50 30 1.74 28 1.75 16 0.567 0.367 0.561- 67 1.49 68 1.50 29 1.69 28 1.77 17 0.281 0.520 0.184- 33 0.98 7 1.65 18 0.307 0.512 0.355- 9 1.64 7 1.66 19 0.192 0.562 0.149- 40 0.97 8 1.68 20 0.132 0.595 0.273- 41 0.97 8 1.67 21 0.600 0.586 0.340- 54 0.98 12 1.66 22 0.631 0.501 0.465- 12 1.64 14 1.64 23 0.640 0.715 0.332- 61 0.97 13 1.67 24 0.692 0.771 0.456- 62 0.97 13 1.66 25 0.392 0.474 0.397- 10 1.73 9 1.75 11 1.76 26 0.345 0.460 0.569- 49 1.02 48 1.02 11 1.72 27 0.457 0.556 0.338- 51 1.01 50 1.03 10 1.73 28 0.591 0.371 0.454- 14 1.75 15 1.75 16 1.77 29 0.602 0.385 0.647- 69 1.03 70 1.04 16 1.69 30 0.606 0.258 0.327- 72 1.01 71 1.01 15 1.74 31 0.203 0.499 0.383- 1 1.10 32 0.223 0.578 0.347- 1 1.10 33 0.256 0.543 0.154- 17 0.98 34 0.261 0.373 0.342- 2 1.10 35 0.298 0.377 0.250- 2 1.10 36 0.239 0.380 0.232- 2 1.10 37 0.110 0.462 0.176- 3 1.10 38 0.121 0.438 0.288- 3 1.10 39 0.158 0.415 0.202- 3 1.10 40 0.173 0.585 0.107- 19 0.97 41 0.104 0.582 0.298- 20 0.97 42 0.374 0.559 0.269- 9 1.49 43 0.359 0.597 0.421- 9 1.50 44 0.474 0.431 0.405- 10 1.49 45 0.446 0.444 0.255- 10 1.50 46 0.342 0.371 0.445- 11 1.49 47 0.413 0.388 0.522- 11 1.49 48 0.313 0.476 0.558- 26 1.02 49 0.360 0.490 0.613- 26 1.02 50 0.488 0.566 0.312- 27 1.03 51 0.453 0.583 0.394- 27 1.01 52 0.647 0.643 0.561- 4 1.10 53 0.687 0.626 0.478- 4 1.10 54 0.614 0.624 0.311- 21 0.98 55 0.561 0.581 0.583- 5 1.10 56 0.541 0.535 0.488- 5 1.11 57 0.538 0.625 0.490- 5 1.09 58 0.595 0.826 0.458- 6 1.10 59 0.598 0.782 0.560- 6 1.10 60 0.564 0.752 0.472- 6 1.10 61 0.647 0.752 0.293- 23 0.97 62 0.692 0.804 0.503- 24 0.97 63 0.648 0.417 0.340- 14 1.50 64 0.677 0.401 0.491- 14 1.49 65 0.530 0.290 0.400- 15 1.49 66 0.563 0.365 0.286- 15 1.50 67 0.529 0.415 0.569- 16 1.49 68 0.550 0.297 0.572- 16 1.50 69 0.608 0.435 0.664- 29 1.03 70 0.629 0.357 0.662- 29 1.04 71 0.630 0.269 0.283- 30 1.01 72 0.615 0.219 0.367- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.214442670 0.526978720 0.323798430 0.266240440 0.396176890 0.276808000 0.136233360 0.455500870 0.225798170 0.652075920 0.641220050 0.488114860 0.558227540 0.581627030 0.509698220 0.596566130 0.775860940 0.487292080 0.267831780 0.489283020 0.282463140 0.167668360 0.535258720 0.243555320 0.358140030 0.539166160 0.358414910 0.443921900 0.472201360 0.347464230 0.373334200 0.421136080 0.483297470 0.611670410 0.576544520 0.447402200 0.645207800 0.727180890 0.442061200 0.637793090 0.422264010 0.437131470 0.571655610 0.321559830 0.366325610 0.566953330 0.366789130 0.561255010 0.280684870 0.520060790 0.183526530 0.306683040 0.511999350 0.354929230 0.191716140 0.562227570 0.149367570 0.132088220 0.595480610 0.272816910 0.599756920 0.585607670 0.339739050 0.630600530 0.500804350 0.465191460 0.639916860 0.715223170 0.332119680 0.691793840 0.771167770 0.455791210 0.391774500 0.474178120 0.397401740 0.344773020 0.459746200 0.568700690 0.457240790 0.556047110 0.338095410 0.591466950 0.371031370 0.454039040 0.601680870 0.385435160 0.646737490 0.606087400 0.257962300 0.327364000 0.202955420 0.498828860 0.382751410 0.222670930 0.577822260 0.347419800 0.255877810 0.542664040 0.153575410 0.260758190 0.372844400 0.342277970 0.297820300 0.376839080 0.249905850 0.239451370 0.379677790 0.231646440 0.109706760 0.462104570 0.175822600 0.120566940 0.438398620 0.288216410 0.158190090 0.415054640 0.202449230 0.172836390 0.585012120 0.106615540 0.103850630 0.581970550 0.298397050 0.374257990 0.559399090 0.268599440 0.358809740 0.597456730 0.421091330 0.473637320 0.430519310 0.405011280 0.446312160 0.443696810 0.255217730 0.341951420 0.371015020 0.445487070 0.413349540 0.388070790 0.522126600 0.313112000 0.476035720 0.557873230 0.360482940 0.490480200 0.612508110 0.488164550 0.566369990 0.311910000 0.452598230 0.583479100 0.394235640 0.646603180 0.642505410 0.560761130 0.687104960 0.626342490 0.477518010 0.613753380 0.624349840 0.311234640 0.561337570 0.580687790 0.582788010 0.540831570 0.535487200 0.488370450 0.538290100 0.624732440 0.489627560 0.595440910 0.826311500 0.457903350 0.598397450 0.781962890 0.560119950 0.564421230 0.751899210 0.472308090 0.647259650 0.752071030 0.292678470 0.692173700 0.804097710 0.503298040 0.648343860 0.417177660 0.339853860 0.676646100 0.400748700 0.491462880 0.529966070 0.289549240 0.399503870 0.563496850 0.364503130 0.286258450 0.529215840 0.415006380 0.568915880 0.549873640 0.296724450 0.572235780 0.608052020 0.434604870 0.663503190 0.629428420 0.356559970 0.661539140 0.630466560 0.269050260 0.283123160 0.614987440 0.219471310 0.366965800 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.21444267 0.52697872 0.32379843 0.26624044 0.39617689 0.27680800 0.13623336 0.45550087 0.22579817 0.65207592 0.64122005 0.48811486 0.55822754 0.58162703 0.50969822 0.59656613 0.77586094 0.48729208 0.26783178 0.48928302 0.28246314 0.16766836 0.53525872 0.24355532 0.35814003 0.53916616 0.35841491 0.44392190 0.47220136 0.34746423 0.37333420 0.42113608 0.48329747 0.61167041 0.57654452 0.44740220 0.64520780 0.72718089 0.44206120 0.63779309 0.42226401 0.43713147 0.57165561 0.32155983 0.36632561 0.56695333 0.36678913 0.56125501 0.28068487 0.52006079 0.18352653 0.30668304 0.51199935 0.35492923 0.19171614 0.56222757 0.14936757 0.13208822 0.59548061 0.27281691 0.59975692 0.58560767 0.33973905 0.63060053 0.50080435 0.46519146 0.63991686 0.71522317 0.33211968 0.69179384 0.77116777 0.45579121 0.39177450 0.47417812 0.39740174 0.34477302 0.45974620 0.56870069 0.45724079 0.55604711 0.33809541 0.59146695 0.37103137 0.45403904 0.60168087 0.38543516 0.64673749 0.60608740 0.25796230 0.32736400 0.20295542 0.49882886 0.38275141 0.22267093 0.57782226 0.34741980 0.25587781 0.54266404 0.15357541 0.26075819 0.37284440 0.34227797 0.29782030 0.37683908 0.24990585 0.23945137 0.37967779 0.23164644 0.10970676 0.46210457 0.17582260 0.12056694 0.43839862 0.28821641 0.15819009 0.41505464 0.20244923 0.17283639 0.58501212 0.10661554 0.10385063 0.58197055 0.29839705 0.37425799 0.55939909 0.26859944 0.35880974 0.59745673 0.42109133 0.47363732 0.43051931 0.40501128 0.44631216 0.44369681 0.25521773 0.34195142 0.37101502 0.44548707 0.41334954 0.38807079 0.52212660 0.31311200 0.47603572 0.55787323 0.36048294 0.49048020 0.61250811 0.48816455 0.56636999 0.31191000 0.45259823 0.58347910 0.39423564 0.64660318 0.64250541 0.56076113 0.68710496 0.62634249 0.47751801 0.61375338 0.62434984 0.31123464 0.56133757 0.58068779 0.58278801 0.54083157 0.53548720 0.48837045 0.53829010 0.62473244 0.48962756 0.59544091 0.82631150 0.45790335 0.59839745 0.78196289 0.56011995 0.56442123 0.75189921 0.47230809 0.64725965 0.75207103 0.29267847 0.69217370 0.80409771 0.50329804 0.64834386 0.41717766 0.33985386 0.67664610 0.40074870 0.49146288 0.52996607 0.28954924 0.39950387 0.56349685 0.36450313 0.28625845 0.52921584 0.41500638 0.56891588 0.54987364 0.29672445 0.57223578 0.60805202 0.43460487 0.66350319 0.62942842 0.35655997 0.66153914 0.63046656 0.26905026 0.28312316 0.61498744 0.21947131 0.36696580 position of ions in cartesian coordinates (Angst): 6.43328010 10.53957440 4.85697645 7.98721320 7.92353780 4.15212000 4.08700080 9.11001740 3.38697255 19.56227760 12.82440100 7.32172290 16.74682620 11.63254060 7.64547330 17.89698390 15.51721880 7.30938120 8.03495340 9.78566040 4.23694710 5.03005080 10.70517440 3.65332980 10.74420090 10.78332320 5.37622365 13.31765700 9.44402720 5.21196345 11.20002600 8.42272160 7.24946205 18.35011230 11.53089040 6.71103300 19.35623400 14.54361780 6.63091800 19.13379270 8.44528020 6.55697205 17.14966830 6.43119660 5.49488415 17.00859990 7.33578260 8.41882515 8.42054610 10.40121580 2.75289795 9.20049120 10.23998700 5.32393845 5.75148420 11.24455140 2.24051355 3.96264660 11.90961220 4.09225365 17.99270760 11.71215340 5.09608575 18.91801590 10.01608700 6.97787190 19.19750580 14.30446340 4.98179520 20.75381520 15.42335540 6.83686815 11.75323500 9.48356240 5.96102610 10.34319060 9.19492400 8.53051035 13.71722370 11.12094220 5.07143115 17.74400850 7.42062740 6.81058560 18.05042610 7.70870320 9.70106235 18.18262200 5.15924600 4.91046000 6.08866260 9.97657720 5.74127115 6.68012790 11.55644520 5.21129700 7.67633430 10.85328080 2.30363115 7.82274570 7.45688800 5.13416955 8.93460900 7.53678160 3.74858775 7.18354110 7.59355580 3.47469660 3.29120280 9.24209140 2.63733900 3.61700820 8.76797240 4.32324615 4.74570270 8.30109280 3.03673845 5.18509170 11.70024240 1.59923310 3.11551890 11.63941100 4.47595575 11.22773970 11.18798180 4.02899160 10.76429220 11.94913460 6.31636995 14.20911960 8.61038620 6.07516920 13.38936480 8.87393620 3.82826595 10.25854260 7.42030040 6.68230605 12.40048620 7.76141580 7.83189900 9.39336000 9.52071440 8.36809845 10.81448820 9.80960400 9.18762165 14.64493650 11.32739980 4.67865000 13.57794690 11.66958200 5.91353460 19.39809540 12.85010820 8.41141695 20.61314880 12.52684980 7.16277015 18.41260140 12.48699680 4.66851960 16.84012710 11.61375580 8.74182015 16.22494710 10.70974400 7.32555675 16.14870300 12.49464880 7.34441340 17.86322730 16.52623000 6.86855025 17.95192350 15.63925780 8.40179925 16.93263690 15.03798420 7.08462135 19.41778950 15.04142060 4.39017705 20.76521100 16.08195420 7.54947060 19.45031580 8.34355320 5.09780790 20.29938300 8.01497400 7.37194320 15.89898210 5.79098480 5.99255805 16.90490550 7.29006260 4.29387675 15.87647520 8.30012760 8.53373820 16.49620920 5.93448900 8.58353670 18.24156060 8.69209740 9.95254785 18.88285260 7.13119940 9.92308710 18.91399680 5.38100520 4.24684740 18.44962320 4.38942620 5.50448700 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563047. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8015. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2412 Maximum index for augmentation-charges 1419 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447654E+04 (-0.4422447E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20093.90695546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96634755 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04109267 eigenvalues EBANDS = -1105.35155622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.65414193 eV energy without entropy = 1447.61304926 energy(sigma->0) = 1447.64044437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217533E+04 (-0.1140705E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20093.90695546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96634755 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05882830 eigenvalues EBANDS = -2322.90267932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.12075447 eV energy without entropy = 230.06192616 energy(sigma->0) = 230.10114503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5945400E+03 (-0.5913657E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20093.90695546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96634755 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02727528 eigenvalues EBANDS = -2917.41115516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.41927441 eV energy without entropy = -364.44654968 energy(sigma->0) = -364.42836617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6881148E+02 (-0.6855856E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20093.90695546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96634755 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02765736 eigenvalues EBANDS = -2986.22302147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.23075864 eV energy without entropy = -433.25841600 energy(sigma->0) = -433.23997776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1556201E+01 (-0.1553428E+01) number of electron 184.0000109 magnetization augmentation part 8.2838230 magnetization Broyden mixing: rms(total) = 0.42692E+01 rms(broyden)= 0.42668E+01 rms(prec ) = 0.44293E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20093.90695546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96634755 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02801065 eigenvalues EBANDS = -2987.77957580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.78695967 eV energy without entropy = -434.81497033 energy(sigma->0) = -434.79629656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596971E+02 (-0.1494998E+02) number of electron 184.0000093 magnetization augmentation part 6.3839580 magnetization Broyden mixing: rms(total) = 0.20845E+01 rms(broyden)= 0.20837E+01 rms(prec ) = 0.21227E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20522.99417184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.26962521 PAW double counting = 10145.39653758 -9999.91163052 entropy T*S EENTRO = 0.03255914 eigenvalues EBANDS = -2532.90713764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.81725128 eV energy without entropy = -388.84981042 energy(sigma->0) = -388.82810432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3478385E+01 (-0.1300920E+01) number of electron 184.0000092 magnetization augmentation part 6.0948964 magnetization Broyden mixing: rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01 rms(prec ) = 0.10667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 1.2888 1.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20665.63603787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.46262730 PAW double counting = 15066.44912178 -14921.68125505 entropy T*S EENTRO = 0.03019077 eigenvalues EBANDS = -2394.26048012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.33886640 eV energy without entropy = -385.36905718 energy(sigma->0) = -385.34892999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1454897E+01 (-0.2316959E+00) number of electron 184.0000091 magnetization augmentation part 6.1878615 magnetization Broyden mixing: rms(total) = 0.43040E+00 rms(broyden)= 0.43035E+00 rms(prec ) = 0.44942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.2720 1.0720 1.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20739.37199093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.45994394 PAW double counting = 17304.59057150 -17160.03617503 entropy T*S EENTRO = 0.02379205 eigenvalues EBANDS = -2322.84707779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.88396946 eV energy without entropy = -383.90776151 energy(sigma->0) = -383.89190015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5718037E+00 (-0.7905172E-01) number of electron 184.0000091 magnetization augmentation part 6.1666270 magnetization Broyden mixing: rms(total) = 0.11734E+00 rms(broyden)= 0.11720E+00 rms(prec ) = 0.13697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 2.2961 1.0280 1.0280 0.9442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20822.69869845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.59229134 PAW double counting = 18991.21521917 -18846.96076171 entropy T*S EENTRO = 0.04083294 eigenvalues EBANDS = -2242.79801584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31216575 eV energy without entropy = -383.35299870 energy(sigma->0) = -383.32577673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5481467E-01 (-0.3155892E-01) number of electron 184.0000090 magnetization augmentation part 6.1495487 magnetization Broyden mixing: rms(total) = 0.83495E-01 rms(broyden)= 0.83375E-01 rms(prec ) = 0.10081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2377 2.2598 1.3086 1.0054 1.0054 0.6095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20841.24140377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10832353 PAW double counting = 19063.84878604 -18919.57174710 entropy T*S EENTRO = 0.03431449 eigenvalues EBANDS = -2224.73259107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25735108 eV energy without entropy = -383.29166557 energy(sigma->0) = -383.26878925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2746659E-01 (-0.6551430E-02) number of electron 184.0000091 magnetization augmentation part 6.1495345 magnetization Broyden mixing: rms(total) = 0.68624E-01 rms(broyden)= 0.68536E-01 rms(prec ) = 0.84401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1615 2.2875 1.2576 0.9793 0.9793 0.9034 0.5616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20853.90409270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32631615 PAW double counting = 19062.56234229 -18918.23588151 entropy T*S EENTRO = 0.04223677 eigenvalues EBANDS = -2212.31777228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22988449 eV energy without entropy = -383.27212126 energy(sigma->0) = -383.24396341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) : 0.1125906E-01 (-0.1116101E-01) number of electron 184.0000090 magnetization augmentation part 6.1486129 magnetization Broyden mixing: rms(total) = 0.56045E-01 rms(broyden)= 0.55926E-01 rms(prec ) = 0.71585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2540 2.2935 2.2935 1.0970 1.0970 0.7955 0.7955 0.4060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20861.97600175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48293361 PAW double counting = 19075.57326283 -18931.22873012 entropy T*S EENTRO = 0.03803968 eigenvalues EBANDS = -2204.40509648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21862544 eV energy without entropy = -383.25666511 energy(sigma->0) = -383.23130533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2409311E-01 (-0.5081646E-02) number of electron 184.0000091 magnetization augmentation part 6.1491260 magnetization Broyden mixing: rms(total) = 0.58459E-01 rms(broyden)= 0.58378E-01 rms(prec ) = 0.67767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 2.6008 2.6008 1.1261 1.1261 0.9562 0.7086 0.7086 0.3983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20887.34945240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89449703 PAW double counting = 19061.45003588 -18917.03233702 entropy T*S EENTRO = 0.04109053 eigenvalues EBANDS = -2179.49533315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19453232 eV energy without entropy = -383.23562286 energy(sigma->0) = -383.20822917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.3816668E-02 (-0.1162931E-01) number of electron 184.0000090 magnetization augmentation part 6.1443701 magnetization Broyden mixing: rms(total) = 0.48707E-01 rms(broyden)= 0.48555E-01 rms(prec ) = 0.57369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2339 2.6876 2.6876 1.0732 1.0732 0.9149 0.9149 0.6932 0.6932 0.3675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20899.55836580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06038058 PAW double counting = 19039.01213935 -18894.57003104 entropy T*S EENTRO = 0.03794162 eigenvalues EBANDS = -2167.46974715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19071566 eV energy without entropy = -383.22865727 energy(sigma->0) = -383.20336286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1545450E-06 (-0.4505063E-02) number of electron 184.0000090 magnetization augmentation part 6.1437624 magnetization Broyden mixing: rms(total) = 0.20053E-01 rms(broyden)= 0.19873E-01 rms(prec ) = 0.26872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2775 3.3576 2.5122 1.1811 1.1811 1.0439 1.0439 0.7844 0.6531 0.6531 0.3641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20906.63458862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15532199 PAW double counting = 19031.96609968 -18887.52102502 entropy T*S EENTRO = 0.04054390 eigenvalues EBANDS = -2160.49403454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19071581 eV energy without entropy = -383.23125971 energy(sigma->0) = -383.20423044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9327563E-02 (-0.5020214E-03) number of electron 184.0000090 magnetization augmentation part 6.1421154 magnetization Broyden mixing: rms(total) = 0.16236E-01 rms(broyden)= 0.16234E-01 rms(prec ) = 0.20427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3339 3.7284 2.4646 1.8886 1.1207 1.1207 0.6799 0.6799 0.9164 0.9164 0.7926 0.3643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20918.19328317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26084133 PAW double counting = 19009.19842436 -18864.74361337 entropy T*S EENTRO = 0.03951983 eigenvalues EBANDS = -2149.05889914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20004337 eV energy without entropy = -383.23956320 energy(sigma->0) = -383.21321665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1093212E-01 (-0.3766611E-03) number of electron 184.0000090 magnetization augmentation part 6.1420475 magnetization Broyden mixing: rms(total) = 0.80330E-02 rms(broyden)= 0.79882E-02 rms(prec ) = 0.10882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3937 4.4468 2.4406 2.1490 1.0960 1.0960 1.1306 1.1306 0.6835 0.6835 0.7518 0.7518 0.3644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20925.90207106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30959773 PAW double counting = 19000.68639430 -18856.23164636 entropy T*S EENTRO = 0.03926984 eigenvalues EBANDS = -2141.40948674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21097549 eV energy without entropy = -383.25024533 energy(sigma->0) = -383.22406544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8608337E-02 (-0.1805194E-03) number of electron 184.0000090 magnetization augmentation part 6.1430471 magnetization Broyden mixing: rms(total) = 0.50801E-02 rms(broyden)= 0.50751E-02 rms(prec ) = 0.68499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4563 5.3548 2.5159 2.5159 0.6871 0.6871 1.1286 1.1286 0.9886 0.9886 0.9123 0.8301 0.8301 0.3644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20930.45323010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31986564 PAW double counting = 18995.61060011 -18851.15093570 entropy T*S EENTRO = 0.03942804 eigenvalues EBANDS = -2136.88227862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21958383 eV energy without entropy = -383.25901186 energy(sigma->0) = -383.23272651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6437683E-02 (-0.4273287E-04) number of electron 184.0000090 magnetization augmentation part 6.1427640 magnetization Broyden mixing: rms(total) = 0.48440E-02 rms(broyden)= 0.48418E-02 rms(prec ) = 0.59228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5051 5.9815 2.7472 2.4684 1.2436 1.0953 1.0953 1.1507 1.1507 0.6836 0.6836 0.8477 0.8477 0.7122 0.3644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20933.15821156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32884636 PAW double counting = 18997.05457913 -18852.59534837 entropy T*S EENTRO = 0.03948462 eigenvalues EBANDS = -2134.19233849 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22602151 eV energy without entropy = -383.26550613 energy(sigma->0) = -383.23918305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6100836E-02 (-0.3220986E-04) number of electron 184.0000090 magnetization augmentation part 6.1424845 magnetization Broyden mixing: rms(total) = 0.33884E-02 rms(broyden)= 0.33854E-02 rms(prec ) = 0.42094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5944 6.7211 3.1877 2.2958 2.1605 1.2216 1.2216 0.6838 0.6838 1.0030 1.0030 0.9463 0.9463 0.7386 0.7386 0.3644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20934.38331747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32432831 PAW double counting = 19002.06131190 -18857.60175659 entropy T*S EENTRO = 0.03956993 eigenvalues EBANDS = -2132.96922522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23212235 eV energy without entropy = -383.27169228 energy(sigma->0) = -383.24531232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6945210E-02 (-0.4933823E-04) number of electron 184.0000090 magnetization augmentation part 6.1422609 magnetization Broyden mixing: rms(total) = 0.21694E-02 rms(broyden)= 0.21665E-02 rms(prec ) = 0.25565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6275 7.1312 3.5804 2.3713 2.3713 1.0579 1.0579 1.0938 1.0938 1.1055 1.1055 0.6835 0.6835 0.7938 0.7938 0.7518 0.3644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20935.22919522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31243320 PAW double counting = 19008.50577963 -18864.04550993 entropy T*S EENTRO = 0.03947286 eigenvalues EBANDS = -2132.11901490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23906756 eV energy without entropy = -383.27854042 energy(sigma->0) = -383.25222518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2012502E-02 (-0.1088023E-04) number of electron 184.0000090 magnetization augmentation part 6.1420643 magnetization Broyden mixing: rms(total) = 0.19025E-02 rms(broyden)= 0.18992E-02 rms(prec ) = 0.21530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6562 7.4220 3.8711 2.3966 2.3966 1.3898 1.3898 1.1287 1.1287 0.6838 0.6838 0.3644 1.0126 1.0126 0.8516 0.8516 0.7857 0.7857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20935.49584752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31022255 PAW double counting = 19009.19566727 -18864.73538015 entropy T*S EENTRO = 0.03936613 eigenvalues EBANDS = -2131.85207514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24108006 eV energy without entropy = -383.28044619 energy(sigma->0) = -383.25420210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1498594E-02 (-0.7912886E-05) number of electron 184.0000090 magnetization augmentation part 6.1422516 magnetization Broyden mixing: rms(total) = 0.10279E-02 rms(broyden)= 0.10246E-02 rms(prec ) = 0.11831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6874 7.8215 4.4202 2.4969 2.4969 1.3904 1.3904 1.1250 1.1250 0.6838 0.6838 1.1563 1.0236 1.0236 0.3644 0.8487 0.8487 0.7408 0.7336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20935.57677532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30586951 PAW double counting = 19006.90773199 -18862.44747796 entropy T*S EENTRO = 0.03934689 eigenvalues EBANDS = -2131.76824055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24257865 eV energy without entropy = -383.28192554 energy(sigma->0) = -383.25569428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6122211E-03 (-0.1917117E-05) number of electron 184.0000090 magnetization augmentation part 6.1422185 magnetization Broyden mixing: rms(total) = 0.74874E-03 rms(broyden)= 0.74863E-03 rms(prec ) = 0.86660E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7057 8.0265 4.5350 2.5928 2.5928 1.6001 1.6001 1.1916 1.1916 0.6838 0.6838 0.3644 1.0743 1.0743 1.0410 0.9461 0.9461 0.7745 0.7745 0.7150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20935.65941551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30593113 PAW double counting = 19007.72625696 -18863.26611897 entropy T*S EENTRO = 0.03935039 eigenvalues EBANDS = -2131.68616168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24319087 eV energy without entropy = -383.28254127 energy(sigma->0) = -383.25630767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3872941E-03 (-0.1691654E-05) number of electron 184.0000090 magnetization augmentation part 6.1422326 magnetization Broyden mixing: rms(total) = 0.64666E-03 rms(broyden)= 0.64610E-03 rms(prec ) = 0.74222E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7286 8.2538 5.1243 2.8130 2.5426 1.8838 1.1952 1.1952 1.3398 1.3398 0.6838 0.6838 0.3644 1.0382 1.0382 0.9530 0.9530 0.8267 0.8267 0.7926 0.7234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20935.70703781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30601877 PAW double counting = 19007.04529111 -18862.58499871 entropy T*S EENTRO = 0.03936246 eigenvalues EBANDS = -2131.63918078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24357817 eV energy without entropy = -383.28294062 energy(sigma->0) = -383.25669899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2332393E-03 (-0.7775341E-06) number of electron 184.0000090 magnetization augmentation part 6.1422082 magnetization Broyden mixing: rms(total) = 0.27564E-03 rms(broyden)= 0.27418E-03 rms(prec ) = 0.32839E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7278 8.4127 5.2941 2.9932 2.4258 2.2579 1.2779 1.2779 0.6838 0.6838 0.3644 1.1437 1.1437 1.1480 1.1480 1.0997 0.8982 0.8982 0.8136 0.8136 0.8159 0.6892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20935.73235575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30621589 PAW double counting = 19006.79709708 -18862.33698288 entropy T*S EENTRO = 0.03938784 eigenvalues EBANDS = -2131.61414039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24381141 eV energy without entropy = -383.28319925 energy(sigma->0) = -383.25694069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.9044438E-04 (-0.3247256E-06) number of electron 184.0000090 magnetization augmentation part 6.1422029 magnetization Broyden mixing: rms(total) = 0.22733E-03 rms(broyden)= 0.22691E-03 rms(prec ) = 0.27001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7617 8.5176 5.6814 3.2002 2.5447 2.0393 1.8471 1.2194 1.2194 0.6838 0.6838 1.1380 1.1380 0.3644 1.1881 1.1881 1.1193 0.9063 0.9063 0.8561 0.8046 0.8046 0.7073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20935.74640315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30626666 PAW double counting = 19006.70211183 -18862.24199406 entropy T*S EENTRO = 0.03939037 eigenvalues EBANDS = -2131.60024030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24390185 eV energy without entropy = -383.28329222 energy(sigma->0) = -383.25703197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.8780459E-04 (-0.2483754E-06) number of electron 184.0000090 magnetization augmentation part 6.1422150 magnetization Broyden mixing: rms(total) = 0.12340E-03 rms(broyden)= 0.12335E-03 rms(prec ) = 0.15175E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7851 8.6587 6.0476 3.5550 2.5389 2.4255 1.7995 1.2252 1.2252 1.4733 0.6838 0.6838 1.1107 1.1107 0.3644 1.0802 1.0802 0.9216 0.9216 0.9820 0.8125 0.8125 0.8373 0.7068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20935.75258302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30591265 PAW double counting = 19006.75081929 -18862.29064172 entropy T*S EENTRO = 0.03938571 eigenvalues EBANDS = -2131.59384936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24398966 eV energy without entropy = -383.28337537 energy(sigma->0) = -383.25711823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3537038E-04 (-0.1474956E-06) number of electron 184.0000090 magnetization augmentation part 6.1422050 magnetization Broyden mixing: rms(total) = 0.79189E-04 rms(broyden)= 0.79021E-04 rms(prec ) = 0.96317E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8232 8.6701 6.3883 3.9374 2.6147 2.4677 1.9118 1.9118 1.2172 1.2172 1.1613 1.1613 0.6838 0.6838 1.2189 1.1406 1.1406 0.3644 0.8974 0.8974 0.8178 0.8178 0.8826 0.8452 0.7088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20935.76366802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30604941 PAW double counting = 19006.81428593 -18862.35415363 entropy T*S EENTRO = 0.03938162 eigenvalues EBANDS = -2131.58288713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24402503 eV energy without entropy = -383.28340665 energy(sigma->0) = -383.25715223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2345599E-04 (-0.9057033E-07) number of electron 184.0000090 magnetization augmentation part 6.1421968 magnetization Broyden mixing: rms(total) = 0.45598E-04 rms(broyden)= 0.45484E-04 rms(prec ) = 0.56033E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8337 8.7848 6.6368 4.3214 2.7427 2.4382 2.1932 1.5652 1.5652 1.2115 1.2115 0.6838 0.6838 1.1358 1.1358 1.1644 1.1644 0.3644 0.9869 0.9869 0.8603 0.8603 0.8082 0.8082 0.8203 0.7087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20935.77243902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30616966 PAW double counting = 19006.77662542 -18862.31652348 entropy T*S EENTRO = 0.03937684 eigenvalues EBANDS = -2131.57422470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24404848 eV energy without entropy = -383.28342532 energy(sigma->0) = -383.25717409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8924168E-05 (-0.4375095E-07) number of electron 184.0000090 magnetization augmentation part 6.1421968 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.05526120 -Hartree energ DENC = -20935.77540573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30612269 PAW double counting = 19006.82484198 -18862.36472553 entropy T*S EENTRO = 0.03937799 eigenvalues EBANDS = -2131.57123560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24405741 eV energy without entropy = -383.28343539 energy(sigma->0) = -383.25718340 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5280 2 -57.4046 3 -57.9461 4 -57.7045 5 -57.4750 6 -58.0250 7 -93.0225 8 -93.4711 9 -92.9325 10 -92.7140 11 -92.7270 12 -93.1717 13 -93.6118 14 -93.1787 15 -92.7994 16 -92.8710 17 -79.3719 18 -79.6481 19 -80.3961 20 -80.2021 21 -79.5662 22 -79.8929 23 -80.4817 24 -80.3085 25 -71.8888 26 -72.1594 27 -72.1434 28 -71.9648 29 -72.5110 30 -72.1912 31 -41.6786 32 -41.5737 33 -43.4340 34 -41.2001 35 -41.1630 36 -41.2577 37 -41.7434 38 -41.7816 39 -41.7115 40 -44.7328 41 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-.128E-04 0.136E-04 0.357E+02 -.188E+01 -.284E+02 -.381E+02 0.388E+01 0.286E+02 0.238E+01 -.197E+01 -.240E+00 0.216E-04 -.107E-04 -.807E-05 0.172E+02 0.579E+02 -.248E+02 -.182E+02 -.606E+02 0.252E+02 0.108E+01 0.282E+01 -.350E+00 0.196E-04 0.289E-05 -.258E-04 -.280E+02 -.557E+02 -.567E+02 0.291E+02 0.617E+02 0.583E+02 -.122E+01 -.652E+01 -.175E+01 0.991E-05 0.251E-05 -.149E-04 -.755E+02 0.558E+02 -.458E+02 0.803E+02 -.592E+02 0.472E+02 -.538E+01 0.379E+01 -.153E+01 0.132E-04 -.323E-05 -.272E-04 -.705E+02 0.115E+02 0.655E+02 0.759E+02 -.986E+01 -.705E+02 -.520E+01 -.158E+01 0.488E+01 -.584E-04 0.186E-04 0.674E-04 -.341E+02 0.851E+02 -.318E+02 0.361E+02 -.911E+02 0.363E+02 -.188E+01 0.569E+01 -.430E+01 -.300E-04 0.100E-03 -.289E-04 ----------------------------------------------------------------------------------------------- 0.300E+02 -.526E+02 -.329E+02 -.284E-13 -.213E-12 0.199E-12 -.300E+02 0.526E+02 0.329E+02 0.803E-03 -.137E-02 0.272E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.43328 10.53957 4.85698 -0.110131 0.006973 0.010022 7.98721 7.92354 4.15212 -0.054270 -0.042377 -0.027955 4.08700 9.11002 3.38697 -0.040368 -0.001627 -0.010391 19.56228 12.82440 7.32172 -0.071785 -0.024871 -0.019949 16.74683 11.63254 7.64547 -0.028290 -0.464292 -0.071163 17.89698 15.51722 7.30938 0.048395 -0.016901 -0.010178 8.03495 9.78566 4.23695 0.119436 0.037311 0.139359 5.03005 10.70517 3.65333 -0.010152 0.019212 0.001661 10.74420 10.78332 5.37622 0.135499 0.042173 -0.069656 13.31766 9.44403 5.21196 0.076561 -0.047897 0.169045 11.20003 8.42272 7.24946 -0.005812 0.093576 -0.044764 18.35011 11.53089 6.71103 -0.284483 0.211298 -0.198902 19.35623 14.54362 6.63092 -0.074494 0.003636 0.007292 19.13379 8.44528 6.55697 -0.093036 -0.182314 -0.190766 17.14967 6.43120 5.49488 0.143701 -0.208118 -0.339050 17.00860 7.33578 8.41883 -0.551576 -0.349436 -0.770614 8.42055 10.40122 2.75290 -0.028633 0.048275 -0.032801 9.20049 10.23999 5.32394 -0.413570 -0.118866 -0.087590 5.75148 11.24455 2.24051 0.018312 -0.027619 0.052349 3.96265 11.90961 4.09225 0.005944 0.001672 -0.036966 17.99271 11.71215 5.09609 0.181772 -0.011729 0.099202 18.91802 10.01609 6.97787 0.130511 -0.082395 0.066768 19.19751 14.30446 4.98180 0.057063 -0.017534 -0.027232 20.75382 15.42336 6.83687 0.055294 0.150399 0.035208 11.75323 9.48356 5.96103 -0.018115 -0.100033 -0.003118 10.34319 9.19492 8.53051 -0.063732 -0.012928 -0.043736 13.71722 11.12094 5.07143 0.775080 -0.063751 -0.264565 17.74401 7.42063 6.81059 0.136822 0.254372 0.385455 18.05043 7.70870 9.70106 1.347620 0.381747 0.938465 18.18262 5.15925 4.91046 -0.443060 0.489715 0.023327 6.08866 9.97658 5.74127 -0.007780 -0.000095 0.003786 6.68013 11.55645 5.21130 0.001267 -0.010945 -0.013480 7.67633 10.85328 2.30363 0.007679 -0.015386 -0.004685 7.82275 7.45689 5.13417 0.002995 0.014987 0.018800 8.93461 7.53678 3.74859 0.021870 0.004413 0.001771 7.18354 7.59356 3.47470 0.012922 -0.021612 0.010567 3.29120 9.24209 2.63734 -0.003192 -0.018634 0.003471 3.61701 8.76797 4.32325 -0.003848 -0.003257 -0.014300 4.74570 8.30109 3.03674 0.010667 0.022729 -0.002710 5.18509 11.70024 1.59923 -0.022112 0.024443 -0.036668 3.11552 11.63941 4.47596 -0.038760 -0.001496 0.012107 11.22774 11.18798 4.02899 -0.149734 -0.001628 -0.002051 10.76429 11.94913 6.31637 0.012502 -0.045915 -0.035518 14.20912 8.61039 6.07517 0.050135 -0.085737 0.038139 13.38936 8.87394 3.82827 -0.102020 0.022061 0.034519 10.25854 7.42030 6.68231 -0.046291 -0.064049 0.000539 12.40049 7.76142 7.83190 0.035404 0.007864 -0.030139 9.39336 9.52071 8.36810 -0.031546 -0.014834 -0.017510 10.81449 9.80960 9.18762 0.086444 0.020492 0.027458 14.64494 11.32740 4.67865 -0.281321 0.139966 0.012338 13.57795 11.66958 5.91353 0.099932 0.158501 0.229090 19.39810 12.85011 8.41142 0.113269 0.088076 0.091855 20.61315 12.52685 7.16277 -0.063919 -0.021493 -0.067014 18.41260 12.48700 4.66852 -0.035571 0.003040 0.070946 16.84013 11.61376 8.74182 0.026277 -0.008020 -0.064125 16.22495 10.70974 7.32556 -0.223212 0.209763 0.191922 16.14870 12.49465 7.34441 -0.166018 0.179774 -0.013028 17.86323 16.52623 6.86855 0.037973 -0.008156 -0.023935 17.95192 15.63926 8.40180 0.030444 -0.021174 0.034552 16.93264 15.03798 7.08462 0.034104 -0.072617 -0.021137 19.41779 15.04142 4.39018 -0.008792 0.008937 0.029048 20.76521 16.08195 7.54947 0.016415 -0.013712 -0.057971 19.45032 8.34355 5.09781 0.042877 -0.003991 0.029054 20.29938 8.01497 7.37194 0.057779 -0.112788 0.035357 15.89898 5.79098 5.99256 -0.002944 0.028274 0.022849 16.90491 7.29006 4.29388 0.005873 -0.049763 0.098485 15.87648 8.30013 8.53374 0.011151 0.030849 -0.015503 16.49621 5.93449 8.58354 0.089859 0.122745 -0.000832 18.24156 8.69210 9.95255 -0.172916 -0.592427 -0.152423 18.88285 7.13120 9.92309 -0.657315 0.393250 -0.195208 18.91400 5.38101 4.24685 0.161779 0.036476 -0.132230 18.44962 4.38943 5.50449 0.107175 -0.296581 0.225055 ----------------------------------------------------------------------------------- total drift: 0.015227 -0.021524 0.017976 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2440574062 eV energy without entropy= -383.2834353945 energy(sigma->0) = -383.25718340 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.497 0.013 2.182 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.180 5 0.673 1.510 0.017 2.200 6 0.671 1.502 0.017 2.190 7 0.668 0.963 0.334 1.965 8 0.673 0.960 0.319 1.952 9 0.679 0.969 0.274 1.922 10 0.682 0.989 0.239 1.911 11 0.679 0.981 0.235 1.895 12 0.667 0.966 0.339 1.972 13 0.672 0.957 0.318 1.946 14 0.673 0.964 0.274 1.911 15 0.678 0.976 0.233 1.887 16 0.680 0.986 0.242 1.908 17 1.244 2.950 0.010 4.204 18 1.237 2.974 0.005 4.216 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.200 21 1.244 2.946 0.010 4.199 22 1.234 2.983 0.005 4.221 23 1.241 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.973 2.201 0.006 3.180 26 0.963 2.237 0.014 3.214 27 0.973 2.221 0.015 3.209 28 0.974 2.190 0.006 3.170 29 0.963 2.229 0.013 3.205 30 0.963 2.237 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.152 0.001 0.000 0.153 45 0.151 0.001 0.000 0.151 46 0.153 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.158 0.004 0.000 0.162 51 0.162 0.004 0.000 0.167 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.160 0.002 0.000 0.162 57 0.164 0.002 0.000 0.166 58 0.161 0.002 0.000 0.163 59 0.162 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.152 68 0.151 0.001 0.000 0.151 69 0.157 0.004 0.000 0.161 70 0.156 0.004 0.000 0.160 71 0.162 0.004 0.000 0.167 72 0.164 0.004 0.000 0.168 -------------------------------------------------- tot 33.11 55.79 3.05 91.95 total amount of memory used by VASP MPI-rank0 563047. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8015. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 680.141 User time (sec): 606.908 System time (sec): 73.232 Elapsed time (sec): 682.232 Maximum memory used (kb): 1293336. Average memory used (kb): N/A Minor page faults: 369808 Major page faults: 0 Voluntary context switches: 12643